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Add new plotPrecursorIons function and address issue #742 #743

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merged 10 commits into from
Jun 3, 2024
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jorainer
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In this PR:

Unit tests and documentation included.

- Add a new function `plotPrecursorIons()` function to provide a simple
  visualization of precursor m/z and retention times in the m/z - retention time
  area of the MS1 data of a file.
- Support exclusion of samples/groups from the definition of new features with
  the *PeakDensity* method by using a value of `NA` for them with the
  `sampleGroups` parameter (issue #742).
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@sneumann , I leave it up to you whether we want this small updates to be included in the upcoming release version or not...

@jorainer jorainer requested review from sneumann and philouail April 24, 2024 09:42
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All good to me ! really nice additions

@philouail philouail self-requested a review April 30, 2024 09:16
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philouail commented Apr 30, 2024

Sorry @jorainer I just tested locally and realized something is wrong.

Can you also update the functions-Params.R document (line 239) to allow for NAs in sampleGroups ?

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good catch @philouail ! I've changed it now.

@jorainer jorainer marked this pull request as draft April 30, 2024 11:47
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Changed to draft because there seem to be some problems...

@jorainer jorainer marked this pull request as ready for review May 8, 2024 12:37
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jorainer commented May 8, 2024

OK, now we have also a fix for a bug that Phili spotted when testing the code (although the bug was not related to the present code).

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@sneumann , can you please have a look at this PR and eventually merge if you're OK?

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sneumann commented Jun 3, 2024

Looks good, thanks!
I haven't tested if there is any fallout if the PeakDensityParam() handling NAs in other downstream functions, like peak filling or plotting, is there any "worst-case" this could lead to unexpected/degenerate feature groups violating assumptions we take for granted ?
Yours, Steffen

@sneumann sneumann merged commit 88bdd81 into devel Jun 3, 2024
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jorainer commented Jun 6, 2024

There shouldn't be any issue - no other function/method uses this parameter - and the PeakDensityParam() handles it well - so, should be all good, thanks.

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3 participants